PubChemLite - Anthelvencin b (C20H27N9O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)C3CCC(=N3)N

InChI

InChI=1S/C20H27N9O3/c1-28-10-12(7-14(28)19(31)24-6-5-16(21)22)26-20(32)15-8-11(9-29(15)2)25-18(30)13-3-4-17(23)27-13/h7-10,13H,3-6H2,1-2H3,(H3,21,22)(H2,23,27)(H,24,31)(H,25,30)(H,26,32)

InChIKey

QLVFNFMPVONXSG-UHFFFAOYSA-N

Compound name

4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	442.23098	199.8
[M+Na]+	464.21292	202.2
[M-H]-	440.21642	208.0
[M+NH4]+	459.25752	208.0
[M+K]+	480.18686	200.5
[M+H-H2O]+	424.22096	189.5
[M+HCOO]-	486.22190	224.2
[M+CH3COO]-	500.23755	245.6
[M+Na-2H]-	462.19837	195.8
[M]+	441.22315	197.5
[M]-	441.22425	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.23098

199.8

[M+Na]+

464.21292

202.2

[M-H]-

440.21642

208.0

[M+NH4]+

459.25752

208.0

[M+K]+

480.18686

200.5

[M+H-H2O]+

424.22096

189.5

[M+HCOO]-

486.22190

224.2

[M+CH3COO]-

500.23755

245.6

[M+Na-2H]-

462.19837

195.8

[M]+

441.22315

197.5

[M]-

441.22425

197.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Anthelvencin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe